(7-chloro-1,3-benzodioxol-5-yl)methanamine

C8H8ClNO2 — CID 15548034

IUPAC(7-chloro-1,3-benzodioxol-5-yl)methanamine
SMILESNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C8H8ClNO2/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-2H,3-4,10H2
InChIKeyDDZWYYBOSTUQHG-UHFFFAOYSA-N
MW185.61 g/mol
LogP1.53
Rot. Bonds1

About (7-chloro-1,3-benzodioxol-5-yl)methanamine

(7-chloro-1,3-benzodioxol-5-yl)methanamine (PubChem CID 15548034) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)methanamine.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)methanamine
PubChem CID15548034
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)methanamine
SMILESNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C8H8ClNO2/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-2H,3-4,10H2
InChIKeyDDZWYYBOSTUQHG-UHFFFAOYSA-N
XLogP1.53
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methanamine?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methanamine (CID 15548034) is (7-chloro-1,3-benzodioxol-5-yl)methanamine.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)methanamine?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)methanamine is NCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)methanamine?
The InChIKey is DDZWYYBOSTUQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-2H,3-4,10H2.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)methanamine?
(7-chloro-1,3-benzodioxol-5-yl)methanamine has a molecular weight of 185.61 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)methanamine is sourced from PubChem (CID 15548034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).